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  Two-step Brillouin zone sampling for efficient computation of electron dynamics in solids

Sato, S. (2022). Two-step Brillouin zone sampling for efficient computation of electron dynamics in solids. Journal of Physics: Condensed Matter, 34(9): 095903. doi:10.1088/1361-648X/ac3f00.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0009-B27F-0 Version Permalink: https://hdl.handle.net/21.11116/0000-000B-F4C8-0
Genre: Journal Article

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Sato_2022_J._Phys. _Condens._Matter_34_095903.pdf (Publisher version), 2MB
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Copyright Date:
2021
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© The Author(s). Published by IOP Publishing Ltd
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https://creativecommons.org/licenses/by/4.0/

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https://doi.org/10.1088/1361-648X/ac3f00 (Publisher version)
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https://arxiv.org/abs/2112.00920 (Preprint)
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 Creators:
Sato, S.1, 2, Author           
Affiliations:
1Center for Computational Sciences, University of Tsukuba, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 Abstract: We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small independent simulations. The performance of the decomposition scheme is examined in both linear and nonlinear regimes by computing the linear optical properties of bulk silicon and high-order harmonic generation. The decomposition of a large simulation into a set of independent simulations can improve the efficiency of parallel computation by reducing communication and synchronization overhead and enhancing the portability of simulations across a relatively small cluster machine.

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Language(s): eng - English
 Dates: 2021-11-152021-10-032021-12-012021-12-162022-03-02
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1088/1361-648X/ac3f00
arXiv: 2112.00920
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Project name : This work was supported by JSPS KAKENHI Grant Numbers JP20K14382 and JP21H01842. We thank Enago for the English language review.
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Title: Journal of Physics: Condensed Matter
  Abbreviation : J. Phys. Condens. Matter.
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 34 (9) Sequence Number: 095903 Start / End Page: - Identifier: ISSN: 0953-8984
CoNE: https://pure.mpg.de/cone/journals/resource/954928562478